RD_SMILES and Classy_Kit

project_description (WIP)
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About The Project

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Built With

• python
• rdkit

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Installation and starting the server

1. Clone the repo:

   git clone https://github.com/sulsberd/rdkit_chem.git

2. Initialize a virtual environment:

   python -m venv rd_smiles .

3. Activate the virtual environment:

   Scripts\activate - Linux
   Scripts\activate - Windows

4. Install dependencies within the virtual environment:

   pip install -r requirements.txt

5. Activate a local instance of the server, the server will default to localhost:8080:

   python rd_smiles.py

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Usage

Both GET and POST requests are handled at localhost:8080/ where is a simplified molecular-input line-entry system (SMILES) of a molecule.

GET requests can be riskier and are not recommended, the parsing of the parameters from the URL isn't robust. POST requests can handle 0-n requests

POST body must contain a "smiles" key, followed by an array of comma seperated SMILES strings.

{
  "smiles": ["CC(=O)NCCc1c[nH]c2ccc(OC)cc12", "CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C",
  "C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N"]
}

For more examples, please refer to the Documentation (WIP)

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